Lyoniol-A
PubChem CID: 161699
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| Compound Synonyms | Lyoniol-A, 31136-61-5, [(1R,2S,3R,4R,6R,8S,9S,10R,11R,14R,15R)-3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl] acetate, BRN 5637282, DTXSID00953229, AKOS040752811, Grayanotoxane-5,6,7,10,16-pentol, 2,3-epoxy-, 6-acetate, (2-beta,3-beta,6-beta,7-alpha)-, 7,9a-Methano-9aH-cyclopenta(b)heptalene-4,8,10,11,11a(1H)-pentol, 2,3-epoxydodecahydro-1,1,4,8-tetramethyl-, 11-acetate, (2R,3S,3as,4R,4ar,7R,8R,9ar,10S,11R,11aR)-, NS00093898, 5,6,10,16-Tetrahydroxy-2,3-epoxygrayanotoxan-7-yl acetate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CC3C(CCC24CCC1C4)CC1CC13 |
| Np Classifier Class | Grayanotoxane diterpenoids |
| Deep Smiles | CC=O)O[C@@H][C@@H]O)[C@@]O)[C@H][C@][C@H][C@]7C[C@H][C@]C5)C)O))CC6))))))C)O))[C@H][C@@H]C5C)C))O3 |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2CC3C(CCC24CCC1C4)CC1OC13 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 768.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,2S,3R,4R,6R,8S,9S,10R,11R,14R,15R)-3,4,10,15-tetrahydroxy-5,5,10,15-tetramethyl-7-oxapentacyclo[12.2.1.01,11.04,9.06,8]heptadecan-2-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H34O7 |
| Scaffold Graph Node Bond Level | C1CC2CC3C(CCC24CCC1C4)CC1OC13 |
| Inchi Key | IONWCZKSTMAXMV-CRRNJOFASA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | lyoniatoxin, lyoniol a |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CO, C[C@H]1O[C@H]1C |
| Compound Name | Lyoniol-A |
| Exact Mass | 410.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 410.23 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 410.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H34O7/c1-10(23)28-17-15(24)22(27)14(13-16(29-13)18(22,2)3)20(5,26)12-7-6-11-8-21(12,17)9-19(11,4)25/h11-17,24-27H,6-9H2,1-5H3/t11-,12+,13+,14+,15-,16+,17-,19-,20-,21-,22+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1[C@H]([C@]2([C@@H]([C@H]3[C@@H](C2(C)C)O3)[C@]([C@H]4[C@]15C[C@@H](CC4)[C@](C5)(C)O)(C)O)O)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Lyonia Ovalifolia (Plant) Rel Props:Reference:https://doi.org/10.2174/0929867033456729